2-Hydroxy-4-(trifluoromethyl)quinoline

Introduction

CAS No. :	25199-84-2	MDL No. :	MFCD03407380
Formula :	C10H6F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UUROBWTVZZNDFD-UHFFFAOYSA-N
M.W :	213.16	Pubchem ID :	2759347
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.77
TPSA :	33.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0658 mg/ml ; 0.000309 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.0826 mg/ml ; 0.000388 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.0204 mg/ml ; 0.0000957 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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